tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate

C64H81N7O8 — CID 164946849

IUPACtert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C64H81N7O8/c1-64(2,3)79-63(78)66-34-22-11-9-7-5-4-6-8-10-21-33-65-57(72)50-38-70(39-51(50)58(73)67-54-35-47(54)42-23-15-12-16-24-42)61(76)45-29-31-46(32-30-45)62(77)71-40-52(59(74)68-55-36-48(55)43-25-17-13-18-26-43)53(41-71)60(75)69-56-37-49(56)44-27-19-14-20-28-44/h12-20,23-32,47-56H,4-11,21-22,33-41H2,1-3H3,(H,65,72)(H,66,78)(H,67,73)(H,68,74)(H,69,75)/t47-,48-,49-,50-,51-,52-,53-,54+,55+,56+/m1/s1
InChIKeyVVBYPFKBQKBKMS-OGGLDSASSA-N
MW1076.39 g/mol
LogP8.62
Rot. Bonds25

About tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate

tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate (PubChem CID 164946849) has the molecular formula C64H81N7O8 and a molecular weight of 1076.39 g/mol. Its IUPAC name is tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate
PubChem CID164946849
Molecular FormulaC64H81N7O8
Molecular Weight1076.39 g/mol
Exact Mass1075.61
IUPAC Nametert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C64H81N7O8/c1-64(2,3)79-63(78)66-34-22-11-9-7-5-4-6-8-10-21-33-65-57(72)50-38-70(39-51(50)58(73)67-54-35-47(54)42-23-15-12-16-24-42)61(76)45-29-31-46(32-30-45)62(77)71-40-52(59(74)68-55-36-48(55)43-25-17-13-18-26-43)53(41-71)60(75)69-56-37-49(56)44-27-19-14-20-28-44/h12-20,23-32,47-56H,4-11,21-22,33-41H2,1-3H3,(H,65,72)(H,66,78)(H,67,73)(H,68,74)(H,69,75)/t47-,48-,49-,50-,51-,52-,53-,54+,55+,56+/m1/s1
InChIKeyVVBYPFKBQKBKMS-OGGLDSASSA-N
XLogP8.62
TPSA195.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001076.39
LogP ≤ 58.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate?
The IUPAC name of tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate (CID 164946849) is tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate.
What is the SMILES notation for tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate?
The canonical SMILES for tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate?
The InChIKey is VVBYPFKBQKBKMS-OGGLDSASSA-N. The full InChI is InChI=1S/C64H81N7O8/c1-64(2,3)79-63(78)66-34-22-11-9-7-5-4-6-8-10-21-33-65-57(72)50-38-70(39-51(50)58(73)67-54-35-47(54)42-23-15-12-16-24-42)61(76)45-29-31-46(32-30-45)62(77)71-40-52(59(74)68-55-36-48(55)43-25-17-13-18-26-43)53(41-71)60(75)69-56-37-49(56)44-27-19-14-20-28-44/h12-20,23-32,47-56H,4-11,21-22,33-41H2,1-3H3,(H,65,72)(H,66,78)(H,67,73)(H,68,74)(H,69,75)/t47-,48-,49-,50-,51-,52-,53-,54+,55+,56+/m1/s1.
What are the key properties of tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate?
tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate has a molecular weight of 1076.39 g/mol, XLogP of 8.62, 25 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[12-[[(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-3-carbonyl]amino]dodecyl]carbamate is sourced from PubChem (CID 164946849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).